2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid

C26H35FN2O4 — CID 11826628

IUPAC2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H35FN2O4/c1-4-5-6-7-8-18-29(25(32)28-22-13-11-21(27)12-14-22)19-17-20-9-15-23(16-10-20)33-26(2,3)24(30)31/h9-16H,4-8,17-19H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyJZVKMPJMTAXOBC-UHFFFAOYSA-N
MW458.57 g/mol
LogP6.11
Rot. Bonds13

About 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 11826628) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID11826628
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H35FN2O4/c1-4-5-6-7-8-18-29(25(32)28-22-13-11-21(27)12-14-22)19-17-20-9-15-23(16-10-20)33-26(2,3)24(30)31/h9-16H,4-8,17-19H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyJZVKMPJMTAXOBC-UHFFFAOYSA-N
XLogP6.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid (CID 11826628) is 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid is CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JZVKMPJMTAXOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-4-5-6-7-8-18-29(25(32)28-22-13-11-21(27)12-14-22)19-17-20-9-15-23(16-10-20)33-26(2,3)24(30)31/h9-16H,4-8,17-19H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 458.57 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-fluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11826628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).